ethyl 4-[(2,2-difluoroethylamino)methyl]-4-hydroxycyclohexane-1-carboxylate

C12H21F2NO3 — CID 106499656

IUPACethyl 4-[(2,2-difluoroethylamino)methyl]-4-hydroxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(CNCC(F)F)CC1
InChIInChI=1S/C12H21F2NO3/c1-2-18-11(16)9-3-5-12(17,6-4-9)8-15-7-10(13)14/h9-10,15,17H,2-8H2,1H3
InChIKeyGIIVXERYEUMRHI-UHFFFAOYSA-N
MW265.30 g/mol
LogP1.33
Rot. Bonds6

About ethyl 4-[(2,2-difluoroethylamino)methyl]-4-hydroxycyclohexane-1-carboxylate

ethyl 4-[(2,2-difluoroethylamino)methyl]-4-hydroxycyclohexane-1-carboxylate (PubChem CID 106499656) has the molecular formula C12H21F2NO3 and a molecular weight of 265.30 g/mol. Its IUPAC name is ethyl 4-[(2,2-difluoroethylamino)methyl]-4-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2,2-difluoroethylamino)methyl]-4-hydroxycyclohexane-1-carboxylate
PubChem CID106499656
Molecular FormulaC12H21F2NO3
Molecular Weight265.30 g/mol
Exact Mass265.15
IUPAC Nameethyl 4-[(2,2-difluoroethylamino)methyl]-4-hydroxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(CNCC(F)F)CC1
InChIInChI=1S/C12H21F2NO3/c1-2-18-11(16)9-3-5-12(17,6-4-9)8-15-7-10(13)14/h9-10,15,17H,2-8H2,1H3
InChIKeyGIIVXERYEUMRHI-UHFFFAOYSA-N
XLogP1.33
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.30
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-(2,2,2-Trifluoroethoxy)ethylamino]methyl]cyclohexane-1-carboxylic acid
CID 79531575
4-[[2-(Trifluoromethoxy)ethylamino]methyl]cyclohexane-1-carboxylic acid
CID 79532474
4-[[(3,3,3-Trifluoro-2-hydroxypropyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 79532554
Methyl 4-hydroxy-4-[[(2,2,2-trifluoroacetyl)amino]methyl]cyclohexane-1-carboxylate
CID 84471232
4-Methoxy-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid
CID 104458714
4-Hydroxy-4-[(trifluoromethylamino)methyl]cyclohexane-1-carboxylic acid
CID 105502684
Ethyl 4-hydroxy-4-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]cyclohexane-1-carboxylate
CID 105647991
Ethyl 4-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate
CID 105648104
4-[[2-(2,2-Difluoroethoxy)ethylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 105917464
Ethyl 4-[[2-(2,2-difluoroethoxy)ethylamino]methyl]-4-hydroxycyclohexane-1-carboxylate
CID 105917466
Ethyl 4-hydroxy-4-[(4,4,4-trifluorobutan-2-ylamino)methyl]cyclohexane-1-carboxylate
CID 105942340
Ethyl 4-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate
CID 106178226

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2,2-difluoroethylamino)methyl]-4-hydroxycyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[(2,2-difluoroethylamino)methyl]-4-hydroxycyclohexane-1-carboxylate (CID 106499656) is ethyl 4-[(2,2-difluoroethylamino)methyl]-4-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2,2-difluoroethylamino)methyl]-4-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[(2,2-difluoroethylamino)methyl]-4-hydroxycyclohexane-1-carboxylate is CCOC(=O)C1CCC(O)(CNCC(F)F)CC1.
What is the InChIKey of ethyl 4-[(2,2-difluoroethylamino)methyl]-4-hydroxycyclohexane-1-carboxylate?
The InChIKey is GIIVXERYEUMRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2NO3/c1-2-18-11(16)9-3-5-12(17,6-4-9)8-15-7-10(13)14/h9-10,15,17H,2-8H2,1H3.
What are the key properties of ethyl 4-[(2,2-difluoroethylamino)methyl]-4-hydroxycyclohexane-1-carboxylate?
ethyl 4-[(2,2-difluoroethylamino)methyl]-4-hydroxycyclohexane-1-carboxylate has a molecular weight of 265.30 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2,2-difluoroethylamino)methyl]-4-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 106499656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).